The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. Cryst. (1985). 18, 189± 190] and on the World Wide Web at http://www.iucr. org/journals/jac/software/. Lists of software presented and/or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.

WinGX suite for small-molecule single-crystal crystallography

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF. It includes several well known pieces of software and provides a repository for programs when the original authors no longer wish to, or are unable to, maintain them. It also provides menu items to execute external software, such as the SIR and SHELX suites of programs. The program ORTEP for Windows provides a graphical user interface (GUI) for the classic ORTEP program, which is the original software for the illustration of anisotropic displacement ellipsoids. The GUI code provides input capabilities for a wide variety of file formats, and extra functionality such as geometry calculations and ray-traced outputs. The programs WinGX and ORTEP for Windows have been distributed over the internet for about 15 years, and this article describes some of the more modern features of the programs.

/pdf/wingx-and-ortep-for-windows-an-update-2x46kgdygv.pdf

WinGX and ORTEP for Windows: an update

J. Appl. Cryst.の発刊に際して

https://pubs.rsc.org/en/content/articlepdf/2019/NP/C8NP00092A

Marine natural products.

The synthesis and detailed photophysical properties of a bis(N-methylene-4-pyridinium-4′-pyridine)-functionalized ruthenium(II)
 polypyridyl complex in solvents of varying polarity and Gutmann's donor number (DN) are reported, along with
 its single-crystal X-ray structure. The emission spectrum of the complex in varying solvents was also simulated
 and parameters, including the Huang–Rhys (Sm) electron-vibrational coupling constant, obtained. Reasonable
 correlations of the optical properties with the solvent polarity factor (Δf) and DN were observed. A difference
 in dipole moment between the ground and excited states of ca. 10 D was calculated, and a simplified potential-energy
 surface model proposed to explain the results. Excited state lifetimes in acetonitrile were determined
 over a modest temperature range of 60 K. The linear Arrhenius plot of ln(kobs) s. 1/T gave an activation energy
 of 5.6(±0.6) kJ mol−1,
 which is low
 when compared to the literature value of 45.5 kJ mol−1 for [Ru(bipy)3]2+.

Detailed photophysical properties of a functionalized ruthenium(II) polypyridyl complex: through-space solvent effects

Reaction of pentakis(t-butyl isocyanide)iron with the hydrido-metal carbonyls [MnH(CO)5] and [OsH2(CO)4] affords the salts [FeH(CNBut)5][Mn(CO)5] and [FeH(CNBut)5][OsH(CO)4], respectively. Protonation of [Fe(CNBut)5] with anhydrous HBF4·2Et2O yields [FeH(CNBut)5][BF4].

Notes. Protonation of pentakis(t-butyl isocyanide)iron

A new and direct approach to the construction of the core framework of the herbicidal natural products cornexistin and hydroxycornexistin has been developed. Formation of the nine-membered carbocycle found in the natural products has been accomplished by an intramolecular Nozaki-Hiyama-Kishi reaction between a vinylic iodide and an aldehyde. Good yields of carbocyclic products were obtained from the reaction, but diastereomeric mixtures of allylic alcohols were produced. The cyclisation reaction was successful irrespective of the relative configuration of the stereogenic centres in the cyclisation precursor.

https://www.mdpi.com/1420-3049/24/14/2654/pdf

Synthesis of the Core Framework of the Cornexistins by Intramolecular Nozaki-Hiyama-Kishi Coupling

Structure of carbonylchloro(η1-cyclopentadienyl) (methyidiphenylphosphine)platinum

The dication and chloride ions of (1R,2R)-1,2-di­ammonio­cyclo­hexane dichloride, C6H16N22+·2Cl−, (I), lie in general positions. The cyclo­hexane ring adopts the expected chair conformation, with equatorial ammonio substituents. The cation and chloride ions stack parallel to the b axis. All six ammonio H atoms are involved in hydrogen bonds to the chloride ions. The Cl⋯H contacts range from 2.225 (15) to 2.384 (15) A.

Louis J. Farrugia

Papers

Detailed photophysical properties of a functionalized ruthenium(II) polypyridyl complex: through-space solvent effects

Notes. Protonation of pentakis(t-butyl isocyanide)iron

Synthesis of the Core Framework of the Cornexistins by Intramolecular Nozaki-Hiyama-Kishi Coupling

Structure of carbonylchloro(η1-cyclopentadienyl) (methyidiphenylphosphine)platinum

(1R,2R)‐1,2‐Diammoniocyclohexane dichloride

Louis J. Farrugia

Papers

Detailed photophysical properties of a functionalized ruthenium(II) polypyridyl complex: through-space solvent effects

Notes. Protonation of pentakis(t-butyl isocyanide)iron

Synthesis of the Core Framework of the Cornexistins by Intramolecular Nozaki-Hiyama-Kishi Coupling

Structure of carbonylchloro(η1-cyclopentadienyl) (methyidiphenylphosphine)platinum

(1R,2R)‐1,2‐Di­ammonio­cyclo­hexane dichloride

(1R,2R)‐1,2‐Diammoniocyclohexane dichloride